(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C24H38N5O5S+ — CID 67879521

About (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67879521) has the molecular formula C24H38N5O5S+ and a molecular weight of 508.67 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67879521
• Molecular Formula: C24H38N5O5S+
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.26
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC1CN(C(N)=O)CC[N+]1(C)C/C=C\[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
• InChI: InChI=1S/C24H37N5O5S/c1-13-12-27(24(25)34)7-9-29(13,4)8-5-6-16-10-17(11-26-16)35-21-14(2)19-18(15(3)30)22(31)28(19)20(21)23(32)33/h5-6,13-19,26,30H,7-12H2,1-4H3,(H2-,25,32,33,34)/p+1/b6-5-/t13?,14-,15-,16-,17+,18-,19-,29?/m1/s1
• InChIKey: QZZQQHBWWLRLTE-ASXSJXPXSA-O
• XLogP: 0.39
• TPSA: 136.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67879521) is (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1CN(C(N)=O)CC[N+]1(C)C/C=C\[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is QZZQQHBWWLRLTE-ASXSJXPXSA-O. The full InChI is InChI=1S/C24H37N5O5S/c1-13-12-27(24(25)34)7-9-29(13,4)8-5-6-16-10-17(11-26-16)35-21-14(2)19-18(15(3)30)22(31)28(19)20(21)23(32)33/h5-6,13-19,26,30H,7-12H2,1-4H3,(H2-,25,32,33,34)/p+1/b6-5-/t13?,14-,15-,16-,17+,18-,19-,29?/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 508.67 g/mol, XLogP of 0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-(4-carbamoyl-1,2-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67879521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).